GI261520A

ID: ALA1909411

Chembl Id: CHEMBL1909411

Cas Number: 179246-79-8

PubChem CID: 57398154

Max Phase: Preclinical

Molecular Formula: C22H20ClN3O2

Molecular Weight: 357.41

Molecule Type: Small molecule

Names and Identifiers

Synonyms: GI-261520A | SCHEMBL8808379|CHEMBL1909411|GI-261520A|EN300-26866921|N-[4-(benzyloxy)phenyl]-6-methoxyquinazolin-4-amine hydrochloride|179246-79-8

Canonical SMILES:  COc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1.Cl

Standard InChI:  InChI=1S/C22H19N3O2.ClH/c1-26-19-11-12-21-20(13-19)22(24-15-23-21)25-17-7-9-18(10-8-17)27-14-16-5-3-2-4-6-16;/h2-13,15H,14H2,1H3,(H,23,24,25);1H

Standard InChI Key:  MLKBEZWZIXORGM-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 357.41

Molecular Weight (Monoisotopic): 357.1477

AlogP: 4.96

#Rotatable Bonds: 6

Polar Surface Area: 56.27

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.14

CX LogP: 4.87

CX LogD: 4.87

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.53

Np Likeness Score: -0.98

References

1. Compounds: GSK PKIS; Assays: Nanosyn kinase panel,  [10.6019/CHEMBL1961873]

2. Compounds: GSK PKIS; Assays: UNC Frye lab,  [10.6019/CHEMBL2007661]

3. Data associated with the publication PLoS ONE, 8(3), e57888, (2013) PMID: 23505445. Compounds: GSK PKIS; Assays: NIH NCATS, 

Source

Source(1):

• GSK Published Kinase Inhibitor Set